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International Union of Crystallography, Acta Crystallographica Section E: Crystallographic Communications, 11(71), p. 1397-1400, 2015

DOI: 10.1107/s2056989015020058

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Crystal structure of [5-n-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II)

Journal article published in 2015 by Keith J. Flanagan, Ebrahim M. Mothi, Lisa Kötzner, Mathias O. Senge
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

The asymmetric unit of the title nickel(II) porphyrin, [Ni(C48H60N4O2)], contains one independent molecule. The average Ni—N bond length is 1.917 (13) Å. The molecules are arranged in a closely spaced lattice structure in which neighbouring porphyrins are oriented in inversion-related dimers. The nickel(II) porphyrin is characterized by a significant degree of aruffled (B1u) conformation with small contributions fromsaddle (B2u) andwave(y) [Eg(y)], as determined using normal structural decomposition. Disorder in the 2,5-dimethoxyphenyl substituent was modelled over two positions with a 60% occupancy for the major moiety. One of the ethyl groups is also disordered over two positions and was modelled with the major moiety being present in 51.3% occupancy.